Computational Investigation of Tuning the Electron-Donating Ability in Metal-Free Organic Dyes Featuring an Azobenzene Spacer for Dye-Sensitized Solar Cells

Rashid, Md Al Mamunur; Hayati, Dini; Kwak, Kyungwon; Hong, Jongin

doi:10.3390/nano9010119

Open AccessArticle

Computational Investigation of Tuning the Electron-Donating Ability in Metal-Free Organic Dyes Featuring an Azobenzene Spacer for Dye-Sensitized Solar Cells

¹

Center for Molecular Spectroscopy and Dynamics, Institute for Basic Science (IBS) & Department of Chemistry, Korea University, Seoul 02841, Korea

²

Department of Chemistry, Chung-Ang University, Seoul 06974, Korea

^*

Authors to whom correspondence should be addressed.

^†

These authors contributed equally to this work.

Nanomaterials 2019, 9(1), 119; https://doi.org/10.3390/nano9010119

Submission received: 18 December 2018 / Revised: 9 January 2019 / Accepted: 14 January 2019 / Published: 18 January 2019

(This article belongs to the Special Issue Computational Materials Design for Renewable Energy Applications)

Download

Browse Figures

Versions Notes

Abstract

A series of donor–π-conjugated spacer–acceptor (D–π–A) organic dyes featuring an azobenzene spacer were designed as chromic dyes and investigated computationally. The electron-donating strength was modified by introducing electron-donating units to the donor side. In particular, the trans–cis isomerization of the azobenzene-based dyes and its effect on the optical and electronic properties were further scrutinized. In both trans and cis conformers, a gradual increase in electron-donating strength promoted the natural charge separation between donor and acceptor moieties, thereby allowing the absorption of a longer wavelength of visible light. Importantly, the conformational change of the azobenzene bridge resulted in different absorption spectra and light-harvesting properties. The azobenzene-based dyes will open up a new research path for chromic dye-sensitized solar cells.

Keywords: Dye-sensitized solar cell (DSSC); time-dependent density functional theory (TDDFT); donor–π-conjugated spacer–acceptor (D–π–A) azobenzene-based dyes; intramolecular charge transfer

Graphical Abstract

Share and Cite

MDPI and ACS Style

Rashid, M.A.M.; Hayati, D.; Kwak, K.; Hong, J. Computational Investigation of Tuning the Electron-Donating Ability in Metal-Free Organic Dyes Featuring an Azobenzene Spacer for Dye-Sensitized Solar Cells. Nanomaterials 2019, 9, 119. https://doi.org/10.3390/nano9010119

AMA Style

Rashid MAM, Hayati D, Kwak K, Hong J. Computational Investigation of Tuning the Electron-Donating Ability in Metal-Free Organic Dyes Featuring an Azobenzene Spacer for Dye-Sensitized Solar Cells. Nanomaterials. 2019; 9(1):119. https://doi.org/10.3390/nano9010119

Chicago/Turabian Style

Rashid, Md Al Mamunur, Dini Hayati, Kyungwon Kwak, and Jongin Hong. 2019. "Computational Investigation of Tuning the Electron-Donating Ability in Metal-Free Organic Dyes Featuring an Azobenzene Spacer for Dye-Sensitized Solar Cells" Nanomaterials 9, no. 1: 119. https://doi.org/10.3390/nano9010119

APA Style

Rashid, M. A. M., Hayati, D., Kwak, K., & Hong, J. (2019). Computational Investigation of Tuning the Electron-Donating Ability in Metal-Free Organic Dyes Featuring an Azobenzene Spacer for Dye-Sensitized Solar Cells. Nanomaterials, 9(1), 119. https://doi.org/10.3390/nano9010119

Note that from the first issue of 2016, this journal uses article numbers instead of page numbers. See further details here.

Article Menu

Computational Investigation of Tuning the Electron-Donating Ability in Metal-Free Organic Dyes Featuring an Azobenzene Spacer for Dye-Sensitized Solar Cells

Abstract

Share and Cite

Article Metrics

Article Access Statistics

Further Information

Guidelines

MDPI Initiatives

Follow MDPI